benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane

C21H27N5O2 — CID 142447186

IUPACbenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane
SMILESCC.CN1CCN(c2nccnc2C(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H21N5O2.C2H6/c1-23-9-11-24(12-10-23)18-17(21-7-8-22-18)16(13-20)19(25)26-14-15-5-3-2-4-6-15;1-2/h2-8,16H,9-12,14H2,1H3;1-2H3
InChIKeyDJKNWAFTLPSPEZ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.61
Rot. Bonds5

About benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane

benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane (PubChem CID 142447186) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane.

Molecular Properties

Compound Namebenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane
PubChem CID142447186
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Namebenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane
SMILESCC.CN1CCN(c2nccnc2C(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H21N5O2.C2H6/c1-23-9-11-24(12-10-23)18-17(21-7-8-22-18)16(13-20)19(25)26-14-15-5-3-2-4-6-15;1-2/h2-8,16H,9-12,14H2,1H3;1-2H3
InChIKeyDJKNWAFTLPSPEZ-UHFFFAOYSA-N
XLogP2.61
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate
CID 135348765
benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate
CID 135348607
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate
CID 135348575
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 164711566
benzyl 2-(4-methylpiperazin-1-yl)-2-phenylacetate
CID 66648860
1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 56692641
benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]acetate;benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinolin-2-yl]acetate;2-(1-benzylimidazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile;2-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile;2-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 164982049
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane?
The IUPAC name of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane (CID 142447186) is benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane.
What is the SMILES notation for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane?
The canonical SMILES for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane is CC.CN1CCN(c2nccnc2C(C#N)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane?
The InChIKey is DJKNWAFTLPSPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.C2H6/c1-23-9-11-24(12-10-23)18-17(21-7-8-22-18)16(13-20)19(25)26-14-15-5-3-2-4-6-15;1-2/h2-8,16H,9-12,14H2,1H3;1-2H3.
What are the key properties of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane?
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane has a molecular weight of 381.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane is sourced from PubChem (CID 142447186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).